Information card for entry 4350073

Structure parameters

• Common name: (Et4N)4[Cu(pdc)2](H2O)10
• Chemical name: (Et4N)4[Cu(pdc)2](H2O)10
• Formula: C42 H102 Cu N8 O18
• Calculated formula: C42 H102 Cu N8 O18
• SMILES: C(C)[N+](CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O.O.O.O.[Cu]12(n3c(C(=O)O2)cc(C(=O)[O-])n3)n2c(C(=O)O1)cc(C(=O)[O-])n2.C(C)[N+](CC)(CC)CC.[N+](CC)(CC)(CC)CC.O.O.O.O.O
• Title of publication: Copper(ii) facilitated decarboxylation for the construction of pyridyl‒pyrazole skeletons
• Authors of publication: Xiang, Shiqun; Zhang, Xiaofeng; Chen, Hui; Li, Yinghua; Fan, Weibin; Huang, Deguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2359
• a: 21.6716 ± 0.0004 Å
• b: 7.9164 ± 0.00015 Å
• c: 32.934 ± 0.0005 Å
• α: 90°
• β: 93.2825 ± 0.0015°
• γ: 90°
• Cell volume: 5640.92 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No